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ENAMINE-ZINC03422324

 MMsINC code: MMs01432597
Type: Neutral
Formula: C17H15ClN4O3S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2oc(nn2)-c2cccnc2)cc1C
InChI:   InChI=1/C17H15ClN4O3S/c1-10-6-13(14(24-2)7-12(10)18)20-15(23)9-26-17-22-21-16(25-17)11-4-3-5-19-8-11/h3-8H,9H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.851 g/mol  logS: -6.65848  SlogP: 3.83282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00766152  Sterimol/B1: 2.05633  Sterimol/B2: 2.53026  Sterimol/B3: 2.95761
  Sterimol/B4: 8.9039  Sterimol/L: 21.5821 
 
 Surface and Volume Properties
  Accessible surface: 641.692  Positive charged surface: 384.976  Negative charged surface: 256.716  Volume: 335.875
  Hydrophobic surface: 476.793  Hydrophilic surface: 164.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.